(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde

C29H54O6 — CID 10885578

IUPAC(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC[C@H](OCOC)[C@@H]1CC[C@@H](C=O)O1
InChIInChI=1S/C29H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27-28(35-29(2,3)34-27)21-20-25(32-23-31-4)26-19-18-24(22-30)33-26/h22,24-28H,5-21,23H2,1-4H3/t24-,25-,26-,27+,28+/m0/s1
InChIKeyGYYRSGBGNSHHNR-APNLASKRSA-N
MW498.75 g/mol
LogP7.11
Rot. Bonds21

About (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde

(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde (PubChem CID 10885578) has the molecular formula C29H54O6 and a molecular weight of 498.75 g/mol. Its IUPAC name is (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
PubChem CID10885578
Molecular FormulaC29H54O6
Molecular Weight498.75 g/mol
Exact Mass498.39
IUPAC Name(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC[C@H](OCOC)[C@@H]1CC[C@@H](C=O)O1
InChIInChI=1S/C29H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27-28(35-29(2,3)34-27)21-20-25(32-23-31-4)26-19-18-24(22-30)33-26/h22,24-28H,5-21,23H2,1-4H3/t24-,25-,26-,27+,28+/m0/s1
InChIKeyGYYRSGBGNSHHNR-APNLASKRSA-N
XLogP7.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 10917907
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 100939734
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
2-[(1R)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(2S)-oxiran-2-yl]oxolan-2-yl]propoxy]oxane
CID 10984492
2-[1-(methoxymethoxy)undecyl]oxolane
CID 87669321
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
CID 11684536
(5S)-3-[(8S,13R)-8,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
CID 10652787
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde?
The IUPAC name of (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde (CID 10885578) is (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde?
The canonical SMILES for (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC[C@H](OCOC)[C@@H]1CC[C@@H](C=O)O1.
What is the InChIKey of (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde?
The InChIKey is GYYRSGBGNSHHNR-APNLASKRSA-N. The full InChI is InChI=1S/C29H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27-28(35-29(2,3)34-27)21-20-25(32-23-31-4)26-19-18-24(22-30)33-26/h22,24-28H,5-21,23H2,1-4H3/t24-,25-,26-,27+,28+/m0/s1.
What are the key properties of (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde?
(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde has a molecular weight of 498.75 g/mol, XLogP of 7.11, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde is sourced from PubChem (CID 10885578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).